(pyridin-3-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 17313
• Molecular Formular: C12H13N3
• Molecular Mass: 199.25172
• Monoisotopic Mass: 199.11094743
• SMILES: c1(CNCc2cccnc2)ccncc1
• Canonical SMILES: c1ccc(cn1)CNCc1ccncc1
• InChI: InChI=1S/C12H13N3/c1-2-12(9-14-5-1)10-15-8-11-3-6-13-7-4-11/h1-7,9,15H,8,10H2
• InChIKey: HTIBRCUBBWLXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (pyridin-3-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: (pyridin-3-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: Pyridin-4-ylmethyl-pyridin-3-ylmethyl-amine; N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)amine

Database IDs

• MDL Number: MFCD02656618
• PubChem SID: 160980620
• PubChem CID: 818374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8962125
• LogD (pH = 7.4): -0.18841638
• Log P: 0.82072294
• Molar Refractivity: 59.6048 cm^3
• Polarizability: 23.348097 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.326

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%